分子筛封装亚纳米过渡金属材料催化CH4资源化利用的理论研究

91845111
2018
B0301.化学理论与方法
曹宵鸣
重大研究计划
教授
华东理工大学
75万元
甲烷活化;密度泛函理论计算;微观反应动力学;分子筛
2019-01-01到2021-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors 期刊论文 Xu Jiayan;Cao Xiao-Ming;Hu P.
2 结合ODE积分和牛顿法迭代的多相催化表面覆盖度获取方法 专利 曹宵鸣;邵正将;孙希彤;胡培君
3 Direct oxidation of methane to oxygenates on supported single Cu atom catalyst 期刊论文 Xuan Tang;Li Wang;Bing Yang;Chen Fei;Tingyi Yao;Wei Liu;Yang Lou;Qiguang Dai;Yafeng Cai;Xiao-Ming Cao;Wangcheng Zhan;Yanglong Guo;Xue-Qing Gong;Yun Guo
4 Enhanced Interfacial H-2 Activation for Nitrostyrene Catalytic Hydrogenation over Rutile Titania-Supported Gold by Coadsorption: A First-Principles Microkinetic Simulation Study 期刊论文 Shao Zheng-jiang;Zhang Lidong;Liu Huihui;Cao Xiao-Ming;Hu P.
5 General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces 期刊论文 Sun Xitong;Chen Jianfu;Hu P.
6 Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis 期刊论文 Xu Jiayan;Cao Xiao-Ming;Hu P.
7 一种多相催化中克服表面物种快速迁移的加速模拟方法 专利 曹宵鸣;邵正将;胡培君
8 A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis 期刊论文 Cao Xiao-Ming;Shao Zheng-Jiang;Hu P.
9 Experimental and Theoretical Insight into the Facet-Dependent Mechanisms of NO Oxidation Catalyzed by Structurally Diverse Mn2O3 Nanocrystals 期刊论文 Xin Ying;Cheng Lu;Lv Yanan;Jia Junxiu;Han Dongxu;Zhang Nana;Wang Jin;Zhang Zhaoliang;Cao Xiao-Ming
10 A first-principles microkinetic study on the hydrogenation of carbon dioxide over Cu(211) in the presence of water 期刊论文 Sun Xitong;Wang Peng;Shao Zhengjiang;Cao Xiaoming;Hu P.
11 Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study 期刊论文 Cao Xiao-Ming;Zhou Haijin;Zhao Liyang;Chen Xuning;Hu Peijun
12 Multi sites vs single site for catalytic combustion of methane over Co3O4(110): A first-principles kinetic Monte Carlo study 期刊论文 Hu Wende;Shao Zheng-Jiang;Cao Xiao-Ming;Hu P.
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